============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 7 0.840 3.929 -0.051 9.210 -99.200 -91.000 HIS 11 0.900 -4.976 -2.022 2.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieoA1 VAL 1 HA 0.00 -0.03 0.16 -0.75 4.13 3.50 1ieoA1 VAL 1 HB 0.00 -0.03 0.03 -0.04 2.12 2.08 1ieoA1 VAL 1 HG13 0.01 0.01 -0.02 -0.04 0.97 0.93 1ieoA1 VAL 1 HG23 0.01 0.03 -0.12 -0.04 0.95 0.82 1ieoA1 GLY 2 H 0.01 0.12 0.05 -0.55 8.43 8.06 1ieoA1 GLY 2 HA2 0.01 -0.04 0.30 -0.51 4.01 3.77 1ieoA1 GLY 2 HA3 0.01 0.07 0.38 -0.51 4.01 3.95 1ieoA1 VAL 3 H 0.01 0.07 0.15 -0.55 8.24 7.92 1ieoA1 VAL 3 HA 0.02 0.20 0.63 -0.75 4.13 4.23 1ieoA1 VAL 3 HB 0.01 -0.02 0.11 -0.04 2.12 2.18 1ieoA1 VAL 3 HG13 0.00 -0.00 0.12 -0.04 0.97 1.05 1ieoA1 VAL 3 HG23 -0.00 -0.04 -0.02 -0.04 0.95 0.84 1ieoA1 CYS 4 H 0.03 0.46 0.44 -0.55 8.50 8.88 1ieoA1 CYS 4 HA 0.02 0.22 0.72 -0.75 4.58 4.78 1ieoA1 CYS 4 HB2 0.02 0.16 0.05 -0.04 2.97 3.16 1ieoA1 CYS 4 HB3 0.05 -0.11 0.55 -0.04 2.97 3.41 1ieoA1 CYS 5 H 0.01 0.24 -0.47 -0.55 8.50 7.73 1ieoA1 CYS 5 HA -0.01 0.01 0.56 -0.75 4.58 4.39 1ieoA1 CYS 5 HB2 -0.04 -0.02 -0.03 -0.04 2.97 2.84 1ieoA1 CYS 5 HB3 -0.01 0.06 0.13 -0.04 2.97 3.10 1ieoA1 GLY 6 H 0.06 0.20 -0.08 -0.55 8.43 8.06 1ieoA1 GLY 6 HA2 0.03 0.07 0.27 -0.51 4.01 3.86 1ieoA1 GLY 6 HA3 0.04 0.10 0.31 -0.51 4.01 3.95 1ieoA1 TYR 7 H 0.07 0.02 -0.06 -0.55 8.29 7.77 1ieoA1 TYR 7 HA -0.00 0.17 0.56 -0.75 4.56 4.54 1ieoA1 TYR 7 HB2 0.00 0.19 -0.07 -0.04 3.06 3.14 1ieoA1 TYR 7 HB3 0.00 -0.12 0.06 -0.04 2.98 2.89 1ieoA1 TYR 7 HD2 0.01 -0.10 0.06 -0.04 7.15 7.08 1ieoA1 TYR 7 HE2 0.01 0.01 -0.01 -0.04 6.85 6.81 1ieoA1 LYS 8 H 0.17 0.07 0.08 -0.55 8.42 8.18 1ieoA1 LYS 8 HA -0.12 0.13 0.49 -0.75 4.32 4.06 1ieoA1 LYS 8 HB2 -0.57 0.18 -0.11 -0.04 1.87 1.33 1ieoA1 LYS 8 HB3 -0.16 -0.06 -0.01 -0.04 1.79 1.53 1ieoA1 LYS 8 HG2 -0.02 -0.02 -0.18 -0.04 1.46 1.20 1ieoA1 LYS 8 HG3 -0.11 0.02 0.07 -0.04 1.46 1.41 1ieoA1 LYS 8 HD2 -0.16 0.03 -0.01 -0.04 1.69 1.51 1ieoA1 LYS 8 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 1ieoA1 LYS 8 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1ieoA1 LYS 8 HE3 -0.04 0.01 -0.00 -0.04 2.99 2.91 1ieoA1 LEU 9 H 0.26 0.11 0.13 -0.55 8.37 8.33 1ieoA1 LEU 9 HA 0.14 0.16 0.60 -0.75 4.35 4.49 1ieoA1 LEU 9 HB2 0.19 0.03 0.23 -0.04 1.64 2.05 1ieoA1 LEU 9 HB3 0.27 -0.01 0.05 -0.04 1.64 1.91 1ieoA1 LEU 9 HG 0.23 -0.07 0.03 -0.04 1.64 1.79 1ieoA1 LEU 9 HD13 0.11 0.03 0.02 -0.04 0.93 1.06 1ieoA1 LEU 9 HD23 0.12 0.03 -0.06 -0.04 0.89 0.93 1ieoA1 CYS 10 H -0.20 0.37 0.06 -0.55 8.50 8.18 1ieoA1 CYS 10 HA -0.10 0.08 0.43 -0.75 4.58 4.24 1ieoA1 CYS 10 HB2 -0.19 0.06 0.14 -0.04 2.97 2.94 1ieoA1 CYS 10 HB3 -0.16 0.05 0.04 -0.04 2.97 2.86 1ieoA1 HIS 11 H -0.03 0.31 -0.68 -0.55 8.41 7.47 1ieoA1 HIS 11 HA 0.01 0.20 0.41 -0.75 4.63 4.50 1ieoA1 HIS 11 HB2 0.02 -0.04 0.09 -0.04 3.26 3.29 1ieoA1 HIS 11 HB3 0.01 0.08 0.08 -0.04 3.20 3.33 1ieoA1 HIS 11 HD2 0.03 -0.05 -0.38 -0.04 6.97 6.52 1ieoA1 HIS 11 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 1ieoA1 CYS 13 H 0.14 -0.04 0.04 -0.55 8.50 8.09 1ieoA1 CYS 13 HA 0.17 0.01 0.05 -0.75 4.58 4.06 1ieoA1 CYS 13 HB2 0.03 0.03 0.12 -0.04 2.97 3.11 1ieoA1 CYS 13 HB3 0.03 -0.03 0.08 -0.04 2.97 3.01